Information card for entry 2011915

Structure parameters

• Chemical name: 1,3-diamino-4 -nitrobenzene
• Formula: C6 H7 N3 O2
• Calculated formula: C6 H7 N3 O2
• SMILES: c1(cc(c(cc1)N(=O)=O)N)N
• Title of publication: Hydrogen bonding in substituted nitroanilines: isolated nets in 1,3-diamino-4-nitrobenzene and continuously interwoven nets in 3,5-dinitroaniline
• Authors of publication: Glidewell, Christopher; Cannon, Debbie; Quesada, Antonio; Low, John N.; McWilliam, Susan A.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: 455 - 458
• a: 4.4772 ± 0.0003 Å
• b: 11.1379 ± 0.0007 Å
• c: 13.1891 ± 0.0009 Å
• α: 90°
• β: 94.748 ± 0.001°
• γ: 90°
• Cell volume: 655.44 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No